data_CBA
# 
_chem_comp.id                                    CBA 
_chem_comp.name                                  "N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N2 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        396.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IVR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CBA N1   N1   N 0 1 Y N N 43.725 15.963 45.150 3.183  0.515  2.920  N1   CBA 1  
CBA C2   C2   C 0 1 Y N N 44.990 15.541 45.546 3.799  0.280  1.778  C2   CBA 2  
CBA C2A  C2A  C 0 1 N N N 45.760 15.984 46.790 5.293  0.455  1.687  C2A  CBA 3  
CBA C3   C3   C 0 1 Y N N 45.652 14.574 44.782 3.085  -0.119 0.659  C3   CBA 4  
CBA O3   O3   O 0 1 N N N 46.871 14.281 45.421 3.724  -0.359 -0.516 O3   CBA 5  
CBA C4   C4   C 0 1 Y N N 45.166 14.025 43.593 1.707  -0.282 0.758  C4   CBA 6  
CBA C4A  C4A  C 0 1 N N N 46.000 13.025 42.794 0.893  -0.721 -0.431 C4A  CBA 7  
CBA C5   C5   C 0 1 Y N N 43.879 14.421 43.192 1.100  -0.025 1.977  C5   CBA 8  
CBA C5A  C5A  C 0 1 N N N 43.220 13.946 41.888 -0.390 -0.180 2.134  C5A  CBA 9  
CBA C6   C6   C 0 1 Y N N 43.187 15.394 43.966 1.878  0.376  3.047  C6   CBA 10 
CBA P    P    P 0 1 N N N 42.312 11.977 40.541 -2.360 -0.044 3.571  P    CBA 11 
CBA O1P  O1P  O 0 1 N N N 41.033 11.241 41.154 -2.713 -1.445 3.250  O1P  CBA 12 
CBA O2P  O2P  O 0 1 N N N 42.971 10.936 39.757 -2.852 0.304  5.064  O2P  CBA 13 
CBA O3P  O3P  O 0 1 N N N 41.665 13.070 39.670 -3.079 0.944  2.524  O3P  CBA 14 
CBA O4P  O4P  O 0 1 N N N 43.339 12.649 41.506 -0.763 0.142  3.475  O4P  CBA 15 
CBA N    N    N 0 1 N N N 47.460 13.487 42.889 0.452  0.459  -1.185 N    CBA 16 
CBA CA   CA   C 0 1 N N R 48.494 12.549 42.209 -0.436 -0.026 -2.248 CA   CBA 17 
CBA OA   OA   O 0 1 N N N 48.343 11.137 42.551 -1.598 -0.620 -1.664 OA   CBA 18 
CBA CB   CB   C 0 1 N N R 48.179 12.390 40.687 -0.855 1.144  -3.139 CB   CBA 19 
CBA OB   OB   O 0 1 N N N 47.056 11.467 40.770 0.299  1.700  -3.770 OB   CBA 20 
CBA C    C    C 0 1 N N N 49.910 13.029 42.449 0.288  -1.054 -3.079 C    CBA 21 
CBA O    O    O 0 1 N N N 50.039 14.142 43.020 -0.214 -2.134 -3.277 O    CBA 22 
CBA OT   OT   O 0 1 N N N 50.946 12.352 42.092 1.493  -0.768 -3.597 OT   CBA 23 
CBA CG   CG   C 0 1 N N N 47.978 13.682 39.888 -1.818 0.657  -4.191 CG   CBA 24 
CBA OD1  OD1  O 0 1 N N N 46.883 13.462 39.246 -1.542 0.773  -5.362 OD1  CBA 25 
CBA OD2  OD2  O 0 1 N N N 48.768 14.726 39.907 -2.981 0.094  -3.828 OD2  CBA 26 
CBA H2A1 1H2A H 0 0 N N N 46.773 15.645 47.107 5.785  -0.484 1.938  H2A1 CBA 27 
CBA H2A2 2H2A H 0 0 N N N 45.806 17.097 46.743 5.563  0.747  0.672  H2A2 CBA 28 
CBA H2A3 3H2A H 0 0 N N N 45.085 15.789 47.656 5.612  1.229  2.385  H2A3 CBA 29 
CBA HO3  HO3  H 0 1 N N N 47.320 13.624 44.902 3.734  0.475  -1.004 HO3  CBA 30 
CBA H4A1 1H4A H 0 0 N N N 45.851 11.969 43.120 1.503  -1.355 -1.074 H4A1 CBA 31 
CBA H4A2 2H4A H 0 0 N N N 45.646 12.898 41.743 0.022  -1.280 -0.089 H4A2 CBA 32 
CBA H5A1 1H5A H 0 0 N N N 42.136 14.206 41.923 -0.900 0.490  1.443  H5A1 CBA 33 
CBA H5A2 2H5A H 0 0 N N N 43.576 14.594 41.054 -0.673 -1.210 1.916  H5A2 CBA 34 
CBA H6   H6   H 0 1 N N N 42.188 15.722 43.633 1.411  0.577  4.000  H6   CBA 35 
CBA HOP2 2HOP H 0 0 N N N 43.731 11.373 39.392 -3.811 0.180  5.078  HOP2 CBA 36 
CBA HOP3 3HOP H 0 0 N N N 42.425 13.507 39.305 -2.824 1.844  2.768  HOP3 CBA 37 
CBA HN   HN   H 0 1 N N N 47.716 13.644 43.863 -0.118 1.007  -0.558 HN   CBA 38 
CBA HOA  HOA  H 0 1 N N N 48.975 10.563 42.135 -2.032 0.069  -1.143 HOA  CBA 39 
CBA HB   HB   H 0 1 N N N 49.027 12.013 40.069 -1.339 1.909  -2.530 HB   CBA 40 
CBA HOB  HOB  H 0 1 N N N 46.864 11.370 39.844 0.696  0.993  -4.298 HOB  CBA 41 
CBA HOT  HOT  H 0 1 N N N 51.834 12.653 42.242 1.958  -1.428 -4.130 HOT  CBA 42 
CBA HOD2 2HOD H 0 0 N N N 48.643 15.527 39.411 -3.598 -0.218 -4.503 HOD2 CBA 43 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CBA N1  C2   DOUB Y N 1  
CBA N1  C6   SING Y N 2  
CBA C2  C2A  SING N N 3  
CBA C2  C3   SING Y N 4  
CBA C2A H2A1 SING N N 5  
CBA C2A H2A2 SING N N 6  
CBA C2A H2A3 SING N N 7  
CBA C3  O3   SING N N 8  
CBA C3  C4   DOUB Y N 9  
CBA O3  HO3  SING N N 10 
CBA C4  C4A  SING N N 11 
CBA C4  C5   SING Y N 12 
CBA C4A N    SING N N 13 
CBA C4A H4A1 SING N N 14 
CBA C4A H4A2 SING N N 15 
CBA C5  C5A  SING N N 16 
CBA C5  C6   DOUB Y N 17 
CBA C5A O4P  SING N N 18 
CBA C5A H5A1 SING N N 19 
CBA C5A H5A2 SING N N 20 
CBA C6  H6   SING N N 21 
CBA P   O1P  DOUB N N 22 
CBA P   O2P  SING N N 23 
CBA P   O3P  SING N N 24 
CBA P   O4P  SING N N 25 
CBA O2P HOP2 SING N N 26 
CBA O3P HOP3 SING N N 27 
CBA N   CA   SING N N 28 
CBA N   HN   SING N N 29 
CBA CA  OA   SING N N 30 
CBA CA  CB   SING N N 31 
CBA CA  C    SING N N 32 
CBA OA  HOA  SING N N 33 
CBA CB  OB   SING N N 34 
CBA CB  CG   SING N N 35 
CBA CB  HB   SING N N 36 
CBA OB  HOB  SING N N 37 
CBA C   O    DOUB N N 38 
CBA C   OT   SING N N 39 
CBA OT  HOT  SING N N 40 
CBA CG  OD1  DOUB N N 41 
CBA CG  OD2  SING N N 42 
CBA OD2 HOD2 SING N N 43 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CBA SMILES           ACDLabs              10.04 O=C(O)C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O                                                                                                                                   
CBA InChI            InChI                1.02b InChI=1/C12H17N2O11P/c1-5-8(15)7(6(2-13-5)4-25-26(22,23)24)3-14-12(21,11(19)20)9(16)10(17)18/h2,9,14-16,21H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,22,23,24)/t9-,12+/m0/s1/f/h17,19,22-23H 
CBA InChIKey         InChI                1.02b SMJZVFGOJYUMBO-VICHXGHWDM                                                                                                                                                           
CBA SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O                                                                                                                        
CBA SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C(O)=O)C(O)=O)c1O                                                                                                                            
CBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O                                                                                                                         
CBA SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O                                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CBA "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-2,3-dihydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-aspartic acid"       
CBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-dihydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanedioic acid" 
# 
